prop-2-yn-1-yl N-[6-chloro-5-(trifluoromethyl)pyridin-3-yl]carbamate

• ChemBase编号: 96160
• 分子式: C10H6ClF3N2O2
• 平均质量: 278.6150496
• 单一同位素质量: 278.00698978
• SMILES: n1cc(cc(c1Cl)C(F)(F)F)NC(=O)OCC#C
• Canonical SMILES: C#CCOC(=O)Nc1cnc(c(c1)C(F)(F)F)Cl
• InChI: InChI=1S/C10H6ClF3N2O2/c1-2-3-18-9(17)16-6-4-7(10(12,13)14)8(11)15-5-6/h1,4-5H,3H2,(H,16,17)
• InChIKey: DLUIRFWHCUVOTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: prop-2-yn-1-yl N-[6-chloro-5-(trifluoromethyl)pyridin-3-yl]carbamate
• IUPAC传统名: prop-2-yn-1-yl N-[6-chloro-5-(trifluoromethyl)pyridin-3-yl]carbamate
• 别名: Prop-2-ynyl N-[6-chloro-5-(trifluoromethyl)pyridin-3-yl]carbamate

登记号

• MDL号: MFCD01566809
• PubChem SID: 162082809
• PubChem CID: 534119

理论计算性质

• Acid pKa: 12.290867
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.542728
• LogD (pH = 7.4): 2.542723
• Log P: 2.5427282
• 摩尔折射率: 59.8077 cm^3
• 极化性: 21.035707 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Harmful